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Compound Detail

CHEMBL455150

PRIMAQUINE BENZOTRIAZOLIDE
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COc1cc(NC(C)CCCNC(=O)n2nnc3ccccc32)c2ncccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455150
Name PRIMAQUINE BENZOTRIAZOLIDE
Phase Preclinical
Structure Type MOL
InChI Key NAHXODROLNGJLS-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
3.83
ALogP
7
HBA
2
HBD
94.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N6O2
MW 404.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.28

Activity Summary

IC50 4 meas. best 4.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.15 4.15 71000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.13 4.13 74000.0 1
MIA PaCa-2
CHEMBL614725
 IC50 4.08 4.08 84000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 71000.0 nM 4.15 Cytostatic activity against human HeLa cells after 72 hrs by MTT assay 17961851
NON-PROTEIN TARGET IC50 = 74000.0 nM 4.13 Cytostatic activity against human Molt4/C8 cells after 72 hrs by MTT assay 17961851
MIA PaCa-2 IC50 = 84000.0 nM 4.08 Cytostatic activity against human MiaPaCa2 cells after 72 hrs by MTT assay 17961851

Literature References

PubMed DOI Target Context # Activities
19581098 10.1016/j.bmc.2009.06.030 Radical scavenging activity 5
17961851 10.1016/j.ejmech.2007.09.001 HEL 2
17961851 10.1016/j.ejmech.2007.09.001 Coxsackievirus B4 2
17961851 10.1016/j.ejmech.2007.09.001 Vesicular stomatitis virus 2
17961851 10.1016/j.ejmech.2007.09.001 Human betaherpesvirus 5 2
17961851 10.1016/j.ejmech.2007.09.001 SW-620 1
17961851 10.1016/j.ejmech.2007.09.001 MCF7 1
17961851 10.1016/j.ejmech.2007.09.001 NCI-H460 1
17961851 10.1016/j.ejmech.2007.09.001 ADMET 1
17961851 10.1016/j.ejmech.2007.09.001 MIA PaCa-2 1
17961851 10.1016/j.ejmech.2007.09.001 L1210 1
17961851 10.1016/j.ejmech.2007.09.001 Human alphaherpesvirus 1 1
17961851 10.1016/j.ejmech.2007.09.001 Human alphaherpesvirus 2 1
17961851 10.1016/j.ejmech.2007.09.001 Vaccinia virus 1
17961851 10.1016/j.ejmech.2007.09.001 HeLa 1
17961851 10.1016/j.ejmech.2007.09.001 Human respirovirus 3 1
17961851 10.1016/j.ejmech.2007.09.001 Mammalian orthoreovirus 1 1
17961851 10.1016/j.ejmech.2007.09.001 Sindbis virus 1
17961851 10.1016/j.ejmech.2007.09.001 CCRF-CEM 1
19581098 10.1016/j.bmc.2009.06.030 Unchecked 1

Data from ChEMBL 36 via Core Engine